Information card for entry 4113641

Structure parameters

• Formula: C21 H21 N4 O4
• Calculated formula: C21 H21 N4 O4
• Title of publication: Theoretical Elucidation of Kinetic and Thermodynamic Control of Radical Addition Regioselectivity
• Authors of publication: Andrew G. Leach; Renxiao Wang; G. Erich Wohlhieter; Saeed I. Khan; Michael E. Jung; K. N. Houk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4271 - 4278
• a: 7.017 ± 0.002 Å
• b: 10.987 ± 0.004 Å
• c: 12.948 ± 0.004 Å
• α: 93.988 ± 0.007°
• β: 104.824 ± 0.006°
• γ: 93.071 ± 0.006°
• Cell volume: 960 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1839
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No